3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid

C25H29N3O6 — CID 11995508

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O6/c1-15(2)11-19(27-25(32)28-10-9-16-5-3-4-6-20(16)28)24(31)26-18(13-23(29)30)17-7-8-21-22(12-17)34-14-33-21/h3-8,12,15,18-19H,9-11,13-14H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t18?,19-/m0/s1
InChIKeyQMDQBIIWSHLBTE-GGYWPGCISA-N
MW467.52 g/mol
LogP3.23
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid (PubChem CID 11995508) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
PubChem CID11995508
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O6/c1-15(2)11-19(27-25(32)28-10-9-16-5-3-4-6-20(16)28)24(31)26-18(13-23(29)30)17-7-8-21-22(12-17)34-14-33-21/h3-8,12,15,18-19H,9-11,13-14H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t18?,19-/m0/s1
InChIKeyQMDQBIIWSHLBTE-GGYWPGCISA-N
XLogP3.23
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
CID 22946931
(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
CID 57061899
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]-2-thiophen-2-ylacetamide
CID 110351747
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
CID 160935409
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
methyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351760
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 8774784

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid (CID 11995508) is 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is QMDQBIIWSHLBTE-GGYWPGCISA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15(2)11-19(27-25(32)28-10-9-16-5-3-4-6-20(16)28)24(31)26-18(13-23(29)30)17-7-8-21-22(12-17)34-14-33-21/h3-8,12,15,18-19H,9-11,13-14H2,1-2H3,(H,26,31)(H,27,32)(H,29,30)/t18?,19-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 467.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(2,3-dihydroindole-1-carbonylamino)-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 11995508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).